Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole

Frey GD, Schoeller W, Herdtweck E (2014)
Zeitschrift für Naturforschung B 69(7): 839-843.

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Abstract
The crystal structure of 1-(1H-pyrazol-4-yl)ethanone (commonly known as 4-acetylpyrazole; C5H6N2O) was determined from single-crystal X-ray data at 173 K: monoclinic, space group P2(1)/n (no. 14), a = 3.865(1), b = 5.155(1), c = 26.105(8) angstrom, beta = 91.13(1)degrees, V = 520.0(2) angstrom(3) and Z = 4. The adjacent molecules assemble into a wave-like ribbon structure in the solid state, linked by strong intermolecular N-H center dot center dot center dot N hydrogen bonds between the pyrazole rings and a weak C-H center dot center dot center dot O=C hydrogen bond involving the carbonyl group. The ribbons are stacked in the solid state via weak pi interactions between the pyrazole rings.
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Frey GD, Schoeller W, Herdtweck E. Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B. 2014;69(7):839-843.
Frey, G. D., Schoeller, W., & Herdtweck, E. (2014). Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B, 69(7), 839-843.
Frey, G. D., Schoeller, W., and Herdtweck, E. (2014). Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B 69, 839-843.
Frey, G.D., Schoeller, W., & Herdtweck, E., 2014. Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B, 69(7), p 839-843.
G.D. Frey, W. Schoeller, and E. Herdtweck, “Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole”, Zeitschrift für Naturforschung B, vol. 69, 2014, pp. 839-843.
Frey, G.D., Schoeller, W., Herdtweck, E.: Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B. 69, 839-843 (2014).
Frey, Guido D., Schoeller, Wolfgang, and Herdtweck, Eberhardt. “Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole”. Zeitschrift für Naturforschung B 69.7 (2014): 839-843.
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